CAS 626-00-6 Benzene, 1,3-diiodo- (HCID 12270)

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Basic information

CAS: 626-00-6
Standard SMILES: Ic1cccc(I)c1
InChIKey: SFPQFQUXAJOWNF-UHFFFAOYSA-N
Molecular formula: C6H4I2
Average molar mass: 329.9 g/mol
Monoisotopic mass: 329.84024613

Names & identifiers

Preferred name: Benzene, 1,3-diiodo-
IUPAC: 1,3-diiodobenzene
English name: 1,3-Diiodobenzene
Molecular formula: C6H4I2
Molecular weight: 329.9

Names & synonyms

1,3-DIIODOBENZENE626-00-6Benzene, 1,3-diiodo-Benzene, m-diiodo-DTXSID9060811EINECS 210-921-1RefChem:117296DTXCID7043409SFPQFQUXAJOWNF-UHFFFAOYSA-Nm-DiiodobenzeneMFCD00041731EYA3RT2SVY

Show more names

Benzene,m-diiodo-benzene,1,3-diiodo-1,3-Diiodobenzene >1,3-Phenylene diiodide1,3-Diiodobenzene,98+%

1,3-Diiodobenzene, 98%AKOS009158315SY029580D0607EN300-2249681,3-diiodo-benzenBenzene, 1,3-diiodFT-0606670

Database identifiers

CAS: 626-00-6
PubChem CID: 12270
DTXSID: DTXSID9060811
UNII: EYA3RT2SVY
EC Number: 210-921-1
Nikkaji: J6.861F

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 64.9

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 34 · 34-37 °C (lit.)
Boiling point: 285 °C · 285°C
Density: 2.47 · 2.47
refractive index: 1.7179 · 1.7179 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly, Heated)
form: Low Melting Crystalline Mass, Powder or Crystals
color: Yellow to beige
Water Solubility: Insoluble in water. Soluble in hot methanol.
Sensitive: Light Sensitive
BRN: 1904540 · 1904540
InChI: InChI=1S/C6H4I2/c7-5-2-1-3-6(8)4-5/h1-4H

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29039990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,3-diiodo-: ACTIVE

Applications · 3 items

Usessuzuki reaction

Uses1,3-Diiodobenzene may be used in the synthesis of:3,5-bis(perfluorodecyl)phenylboronic acidepitaxially aligned and separated polyphenylene lines on Cu(110)1,3-bis(4-ethynyl-2,5-dibutoxyphenyl-1-ethynyl)benzene

General Description1,3-Diiodobenzene is a halogenated benzene derivative. Its reaction with phenylboronic acid in the presence of CuI, DABCO (1,4-diazabicyclo[2.2.2]octane) and TBAB (n-Bu4NBr) has been analyzed. 1,3-Diiodobenzene undergoes coupling with 2-methylthiophene in the presence of Ir/Ag2CO3 to afford meta-linked isomer of thiophene-benzene-thiophene triad.